Molecule FYI-1003615

A

Molecule Summary:

ID: FYI-1003615
Names:
InChIKey: SVPURMCHSNIDPX-UTONKHPSSA-N
SMILES: CC(=O)OC[C@H](COP(=O)(O[Na])OCC[N+](C)(C)C)OC(C)=O

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003615 Edit

Molecule Structure InChIKey: SVPURMCHSNIDPX-UTONKHPSSA-N

Molecule Structure SMILES String: CC(=O)OC[C@H](COP(=O)(O[Na])OCC[N+](C)(C)C)OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003615
FYIcenter.com

 23 22  0  0  1  0  0  0  0  0999 V2000
   14.5493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
  6 20  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003615-3D
FYIcenter.com

 47 46  0  0  1  0  0  0  0  0999 V2000
    1.0090   -4.6313   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -4.0815   -2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -3.6485   -3.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -4.0529   -2.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -3.5113   -3.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -2.3694   -2.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9507   -1.2443   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.2273   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.9611   -0.9607 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3030    1.4363    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.9033   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    1.7041   -1.8470 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.1495   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.4288   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    4.5278   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    5.8878   -1.2361 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1869    6.3797   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    5.8924   -2.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    6.8342   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637   -1.9067   -3.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -1.1463   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -0.6709   -3.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.8699   -1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.5782   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1441   -1.6836   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    3.3762   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    3.7248   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5466    4.2099   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    5.7855   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    6.3522    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    7.4282   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    5.2999   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9963    5.4889   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0417    0.4390   -3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
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 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2360👍, 0💬